1-(2,2,2-trifluoroethylamino)hept-6-en-2-one

C9H14F3NO — CID 116588648

IUPAC1-(2,2,2-trifluoroethylamino)hept-6-en-2-one
SMILESC=CCCCC(=O)CNCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-2-3-4-5-8(14)6-13-7-9(10,11)12/h2,13H,1,3-7H2
InChIKeyVUFLXBSEDLEOQH-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.06
Rot. Bonds7

About 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one

1-(2,2,2-trifluoroethylamino)hept-6-en-2-one (PubChem CID 116588648) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)hept-6-en-2-one
PubChem CID116588648
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name1-(2,2,2-trifluoroethylamino)hept-6-en-2-one
SMILESC=CCCCC(=O)CNCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-2-3-4-5-8(14)6-13-7-9(10,11)12/h2,13H,1,3-7H2
InChIKeyVUFLXBSEDLEOQH-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,2-Trifluoroethylamino)non-8-en-2-one
CID 107010924
5-Methyl-1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
CID 114477998
1-(2,2,2-Trifluoroethylamino)pent-4-en-2-one
CID 116588473
1-(2,2,2-Trifluoroethylamino)hex-5-en-2-one
CID 116588530
4-Methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
CID 116588692
4-Methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
CID 116588753
6,6,6-Trifluoro-1-(prop-2-enylamino)hexan-2-one
CID 116589833
5,5,5-Trifluoro-1-(prop-2-enylamino)pentan-2-one
CID 116589886
1-(Methylamino)hept-6-en-2-one
CID 116553786
1-(Ethylamino)hept-6-en-2-one
CID 116562592
1-(Propylamino)hept-6-en-2-one
CID 116562868
1-(Prop-2-ynylamino)hept-6-en-2-one
CID 116589521

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one (CID 116588648) is 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one is C=CCCCC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one?
The InChIKey is VUFLXBSEDLEOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-2-3-4-5-8(14)6-13-7-9(10,11)12/h2,13H,1,3-7H2.
What are the key properties of 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one?
1-(2,2,2-trifluoroethylamino)hept-6-en-2-one has a molecular weight of 209.21 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylamino)hept-6-en-2-one is sourced from PubChem (CID 116588648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).